methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C26H26ClF3N2O5 — CID 25068491

IUPACmethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
InChIInChI=1S/C26H26ClF3N2O5/c1-35-17-5-7-18(8-6-17)37-12-11-31-25(34)32-16-4-10-22(32)23(24(33)36-2)19(14-16)15-3-9-21(27)20(13-15)26(28,29)30/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,31,34)/t16-,22+/m0/s1
InChIKeyAXHYDEZUGDGNNC-KSFYIVLOSA-N
MW538.95 g/mol
LogP5.32
Rot. Bonds7

About methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068491) has the molecular formula C26H26ClF3N2O5 and a molecular weight of 538.95 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068491
Molecular FormulaC26H26ClF3N2O5
Molecular Weight538.95 g/mol
Exact Mass538.15
IUPAC Namemethyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1
InChIInChI=1S/C26H26ClF3N2O5/c1-35-17-5-7-18(8-6-17)37-12-11-31-25(34)32-16-4-10-22(32)23(24(33)36-2)19(14-16)15-3-9-21(27)20(13-15)26(28,29)30/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,31,34)/t16-,22+/m0/s1
InChIKeyAXHYDEZUGDGNNC-KSFYIVLOSA-N
XLogP5.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068491) is methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccc(OC)cc1.
What is the InChIKey of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is AXHYDEZUGDGNNC-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H26ClF3N2O5/c1-35-17-5-7-18(8-6-17)37-12-11-31-25(34)32-16-4-10-22(32)23(24(33)36-2)19(14-16)15-3-9-21(27)20(13-15)26(28,29)30/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,31,34)/t16-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 538.95 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).